Journal of Computer-Aided Molecular Design

, Volume 31, Issue 2, pp 219–235

RNAHelix: computational modeling of nucleic acid structures with Watson–Crick and non-canonical base pairs

  • Dhananjay Bhattacharyya
  • Sukanya Halder
  • Sankar Basu
  • Debasish Mukherjee
  • Prasun Kumar
  • Manju Bansal
Article

DOI: 10.1007/s10822-016-0007-0

Cite this article as:
Bhattacharyya, D., Halder, S., Basu, S. et al. J Comput Aided Mol Des (2017) 31: 219. doi:10.1007/s10822-016-0007-0
  • 192 Downloads

Abstract

Comprehensive analyses of structural features of non-canonical base pairs within a nucleic acid double helix are limited by the availability of a small number of three dimensional structures. Therefore, a procedure for model building of double helices containing any given nucleotide sequence and base pairing information, either canonical or non-canonical, is seriously needed. Here we describe a program RNAHelix, which is an updated version of our widely used software, NUCGEN. The program can regenerate duplexes using the dinucleotide step and base pair orientation parameters for a given double helical DNA or RNA sequence with defined Watson–Crick or non-Watson–Crick base pairs. The original structure and the corresponding regenerated structure of double helices were found to be very close, as indicated by the small RMSD values between positions of the corresponding atoms. Structures of several usual and unusual double helices have been regenerated and compared with their original structures in terms of base pair RMSD, torsion angles and electrostatic potentials and very high agreements have been noted. RNAHelix can also be used to generate a structure with a sequence completely different from an experimentally determined one or to introduce single to multiple mutation, but with the same set of parameters and hence can also be an important tool in homology modeling and study of mutation induced structural changes.

Keywords

Molecular modeling RNA Non Watson–Crick base pairs Base pair parameters Dinucleotide step parameters Electrostatic potential 

Supplementary material

10822_2016_7_MOESM1_ESM.pdf (476 kb)
Supplementary material 1 (PDF 476 KB)

Funding information

Funder NameGrant NumberFunding Note
Department of Biotechnology, Government of India

    Copyright information

    © Springer International Publishing Switzerland 2017

    Authors and Affiliations

    1. 1.Computational Science DivisionSaha Institute of Nuclear PhysicsKolkataIndia
    2. 2.Computational Biophysics, IFM, Bioinformatics DivisionUniversity of LinkopingLinköpingSweden
    3. 3.Molecular Biophysics UnitIndian Institute of ScienceBangaloreIndia
    4. 4.Department of BiochemistryUniversity of CalcuttaKolkataIndia

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